fixes

src/apps/mp2/mp2.cc

@@ -80,8 +80,6 @@ int main(int argc, char** argv) {
 
             if (world.rank() == 0) printf("\nstarting at time %.1fs\n", wall_time());
 
-		if (do_test) mp2.test(testfilename);
-		else {
 			const double hf_energy=mp2.get_hf().value();
 			const double mp2_energy=mp2.value();
 //            const double mp2_energy=0.0;
@@ -96,8 +94,7 @@ int main(int argc, char** argv) {
                 printf("final hf/mp3/total energy %12.8f %12.8f %12.8f\n",
                        hf_energy,mp3_energy,hf_energy+mp3_energy);
             }
-		}
-    } catch (std::exception& e) {
+        } catch (std::exception& e) {
 
             if (world.rank() == 0) {
                 print("\ncaught an exception: \n", e.what());

src/madness/chem/CCPotentials.h

@@ -794,9 +794,9 @@ class CCPotentials {
 
     // update the intermediates
     void update_intermediates(const CC_vecfunction& t) {
-        g12.update_elements(mo_bra_, t);
+        g12->update_elements(mo_bra_, t);
 //        g12.sanity();
-        f12.update_elements(mo_bra_, t);
+        f12->update_elements(mo_bra_, t);
 //        f12.sanity();
     }
 

src/madness/chem/mp2.cc

@@ -708,13 +708,6 @@ double MP2::asymmetry(const real_function_6d& f, const std::string s) const {
     return diff;
 }
 
-void MP2::test(const std::string filename) {
-    if (world.rank() == 0)
-        printf("starting coupling at time %8.1fs\n", wall_time());
-    if (world.rank() == 0)
-        printf("ending coupling at time %8.1fs\n", wall_time());
-}
-
 /// compute the matrix element <ij | g12 Q12 f12 | phi^0>
 
 /// scales quartically. I think I can get this down to cubically by

src/madness/chem/mp2.h

@@ -507,8 +507,6 @@ class MP2 : public OptimizationTargetInterface, public QCPropertyInterface {
 
     double asymmetry(const real_function_6d& f, const std::string s) const;
 
-    void test(const std::string filename);
-
     /// compute the matrix element <ij | g12 Q12 f12 | phi^0>
 
     /// scales quartically. I think I can get this down to cubically by

src/madness/mra/mra.h

@@ -2138,22 +2138,13 @@ namespace madness {
 
     	if (op.modified()) {
 
-    		MADNESS_ASSERT(not op.is_slaterf12);
     	    ff.get_impl()->make_redundant(true);
             result = apply_only(op, ff, fence);
             ff.get_impl()->undo_redundant(false);
             result.get_impl()->trickle_down(true);
 
     	} else {
 
-        	// the slaterf12 function is
-        	//  1/(2 mu) \int d1 (1 - exp(- mu r12)) f(1)
-        	//       = 1/(2 mu) (f.trace() - \int d1 exp(-mu r12) f(1) )
-        	// f.trace() is just a number
-    		R ftrace=0.0;
-    		if (op.is_slaterf12) ftrace=f.trace();
-//            print("ftrace",ftrace);
-
     		// saves the standard() step, which is very expensive in 6D
 //    		Function<R,NDIM> fff=copy(ff);
     		Function<R,NDIM> fff=(ff);
@@ -2185,7 +2176,6 @@ namespace madness {
             } else {
             	ff.standard();
             }
-        	if (op.is_slaterf12) result=(result-ftrace).scale(-0.5/op.mu());
 
     	}
         if (print_timings) result.print_size("result after reconstruction");